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formal-charges.pdb 2.69 KB
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Alex Izvorski's avatar
Fix formal charge reading from pdb files; store formal charges in topology (#4630)  
Alex Izvorski committed
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ATOM    302  N   LYS A  39     -21.317   5.001  -3.640  1.00 11.03           N  
ATOM    303  CA  LYS A  39     -22.118   5.903  -2.826  1.00 11.13           C  
ATOM    304  C   LYS A  39     -21.425   6.300  -1.528  1.00 11.27           C  
ATOM    305  O   LYS A  39     -21.979   7.114  -0.782  1.00 12.94           O  
ATOM    306  CB  LYS A  39     -23.466   5.249  -2.510  1.00 11.64           C  
ATOM    307  CG  LYS A  39     -24.271   4.857  -3.735  1.00 13.20           C  
ATOM    308  CD  LYS A  39     -25.586   4.211  -3.325  1.00 14.57           C  
ATOM    309  CE  LYS A  39     -26.389   3.755  -4.533  1.00 17.30           C  
ATOM    310  NZ  LYS A  39     -26.668   4.891  -5.456  1.00 19.28           N1+
ATOM    311  H   LYS A  39     -21.485   4.006  -3.565  1.00 11.03           H  
ATOM    312  HA  LYS A  39     -22.322   6.821  -3.381  1.00 11.13           H  
ATOM    313  HB3 LYS A  39     -24.066   5.953  -1.933  1.00 11.64           H  
ATOM    314  HB2 LYS A  39     -23.325   4.382  -1.864  1.00 11.64           H  
ATOM    315  HG3 LYS A  39     -23.706   4.154  -4.346  1.00 13.20           H  
ATOM    316  HG2 LYS A  39     -24.439   5.744  -4.347  1.00 13.20           H  
ATOM    317  HD3 LYS A  39     -26.177   4.910  -2.731  1.00 14.57           H  
ATOM    318  HD2 LYS A  39     -25.393   3.350  -2.682  1.00 14.57           H  
ATOM    319  HE3 LYS A  39     -27.335   3.320  -4.210  1.00 17.30           H  
ATOM    320  HE2 LYS A  39     -25.852   2.977  -5.078  1.00 17.30           H  
ATOM    321  HZ1 LYS A  39     -25.793   5.240  -5.824  1.00 19.28           H  
ATOM    322  HZ2 LYS A  39     -27.244   4.571  -6.222  1.00 19.28           H  
ATOM    323  HZ3 LYS A  39     -27.147   5.629  -4.959  1.00 19.28           H  
ATOM    324  N   ASP A  40     -20.235   5.756  -1.257  1.00 10.36           N  
ATOM    325  CA  ASP A  40     -19.478   5.992  -0.027  1.00 10.11           C  
ATOM    326  C   ASP A  40     -18.075   6.451  -0.422  1.00 10.88           C  
ATOM    327  O   ASP A  40     -17.085   5.743  -0.201  1.00 11.09           O  
ATOM    328  CB  ASP A  40     -19.441   4.709   0.809  1.00  9.45           C  
ATOM    329  CG  ASP A  40     -18.542   4.809   2.035  1.00  9.80           C  
ATOM    330  OD1 ASP A  40     -18.434   5.917   2.620  1.00 10.02           O  
ATOM    331  OD2 ASP A  40     -17.966   3.752   2.401  1.00  9.81           O1-
ATOM    332  H   ASP A  40     -19.836   5.109  -1.925  1.00 10.36           H  
ATOM    333  HA  ASP A  40     -19.938   6.774   0.577  1.00 10.11           H  
ATOM    334  HB3 ASP A  40     -19.104   3.871   0.196  1.00  9.45           H  
ATOM    335  HB2 ASP A  40     -20.447   4.458   1.147  1.00  9.45           H